Justin A. Lemkul
jalemkul at vt.edu
Sun May 27 23:55:50 CEST 2012
On 5/27/12 5:52 PM, Mark Abraham wrote:
> On 28/05/2012 7:48 AM, Justin A. Lemkul wrote:
>> On 5/27/12 5:29 PM, Igor Druz wrote:
>>> I would like to save disk space and write only protein coordinates using
>>> xtc-grps, but preserve the same precision as in trr file. What value of
>>> xtc-precision should be used to achieve this?
>> Why not write a .trr file with the desired frequency? What you're looking to
>> do is no different than setting a non-zero value of nstxout, with nstfout and
>> nstvout set to zero.
> You need to choose a large .xtc precision, or use nstxout and filter the group
Oops, sorry - I missed the "only protein coordinates" part.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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